First principles study of oxygen molecule interaction with the graphitic active sites of a boron-doped pyrolyzed Fe–N–C catalyst
文献情報
Febdian Rusydi
We study the adsorption and the dissociation of O2 molecules on the active sites of a boron-doped pyrolyzed Fe–N–C catalyst using density functional theory. Initially, we determine the possible structure of the FeN4 active site of the pyrolyzed Fe–N–C catalyst doped with a boron atom by considering the presence of a nitrogen atom as a metal-free site. The most stable configuration of the structure occurs when the boron and nitrogen atoms coalesce with the FeN4 site forming a complex site. This structure has higher stability compared to the undoped FeN4 site. The doped FeN4 possesses the unique ability to adsorb an oxygen molecule in a side-on mode due to the presence of the boron–nitrogen pair acting as a supporting site. One O atom of the O2 molecule sticks strongly to the top of the iron atom, while the other binds with the boron atom. This O2 side-on adsorption stretches the O–O bond length by 15%. Furthermore, the examined catalyst surface can dissociate the oxygen molecule easily with only half the energy barrier of the undoped FeN4 structure.
関連文献
Probing RbBr solvation in freestanding sub-2 nm water clusters
Lauri Hautala, Kari Jänkälä, Mikko-Heikki Mikkelä, Paavo Turunen, Nønne L. Prisle, Minna Patanen, Maxim Tchaplyguine, Marko Huttula
DOI: 10.1039/C7CP04398H
Thermal compaction of the intrinsically disordered protein tau: entropic, structural, and hydrophobic factors
Anna Battisti, Gabriele Ciasca, Alessandro Grottesi, Alexander Tenenbaum
DOI: 10.1039/C6CP07683A
Photomanipulation of the anchoring strength using a spontaneously adsorbed layer of azo dendrimers
Hajnalka Nádasi, Ralf Stannarius, Alexey Eremin, Ken Ishikawa, Osamu Haba, Koichiro Yonetake, Hideo Takezoe, Fumito Araoka
DOI: 10.1039/C6CP08461C
Tunable phenol remediation from wastewater using SWCNT-based, sub-nanometer porous membranes: reactive molecular dynamics simulations and DFT calculations
F. Moradi, M. Darvish Ganji, Y. Sarrafi
DOI: 10.1039/C6CP08525C
A structural study on the excimer state of an isolated benzene dimer using infrared spectroscopy in the skeletal vibration region
Masaaki Fujii
DOI: 10.1039/C7CP03480F
Retraction: Facile synthesis of hierarchical Mn3O4 superstructures and efficient catalytic performance
DOI: 10.1039/C7CP90191G
From force curves to surface nanomechanical properties
Illia Dobryden, Gen Li, Yunjuan He, Hui Huang, Per-Anders Thorén, David B. Haviland
DOI: 10.1039/C7CP02612A
First-principles computation of electron transfer and reaction rate at a perovskite cathode for hydrogen production
C. T. Liu, J. F. Chu, C. K. Lin, C. W. Hong
DOI: 10.1039/C7CP00541E
Identifying the optimal anticancer targets from the landscape of a cancer–immunity interaction network
DOI: 10.1039/C6CP07767F
こちらもおすすめ
3-(2-オキサプロピル)ベンzoic酸はどのように合成されますか?
3-(2-オキサプロピル)ベンzoic酸は、ベンzoic酸とプロパノ酸をヒドロキシム化合物として反応させて生成します。具体的には、ベンzoic酸とプロパノ酸を反...
4-メチル-4-ピペリジニル-1-ピロリドイン甲酸の主な用途は何ですか?
4-メチル-4-ピペリジニル-1-ピロリドイン甲酸は、主に医薬品の合成材料や研究用物質として使用されます。さらに、一部の薬理学的研究にも応用されています。
Biotin-PEG3-oxyamine HCl塩について、適切な化合物名称に適用される法規ガイドラインは何ですか?
Biotin-PEG3-oxyamine HCl塩は、GHS( Globally Harmonized System of Classification and...
N-(4-イソチオシアネートフェニル)-2-メトキシアリニンはどのように合成されますか?
N-(4-イソチオシアネートフェニル)-2-メトキシアリニンは、4-イソチオシアノフェノールと2-メトキシアリニルアミンのアミニド反応を用いて合成されます。この...
金粉蕨亭2'-O-葡萄糖甙の主な用途は何ですか?
金粉蕨亭2'-O-葡萄糖甙は主に薬理研究や医薬品製造に使用され、抗炎症作用や抗がん作用などがあります。また、その構造や性質から、合成化学や化学生理学の研究にも用...
2-(2-ニトロフェニル)酢酸ヒドライドの物理化学的性質は何ですか?
2-(2-ニトロフェニル)酢酸ヒドライドのCAS番号は114953-81-0です。この化合物は白色結晶性粉末で、分子量は244.12です。水溶性は限られており、...
5-(ヒドロキシメチル)-2-チオキソ-2,3-ジヒドロピリミジン-4(1H)-オンを取り扱う際の実験室安全事項は何ですか?
この化合物は高活性のため、取り扱いには注意が必要です。PPE(個人保護具)としてゴーグル、ガントリー、および防滴シールドを着用することが推奨されます。ドラフトチ...
11-脱氢血栓烷 b2の市場動向や研究トレンドはどうですか?
11-脱氢血栓烷 b2は、血栓溶解・抗凝固作用に関する研究で注目を集めています。特に心血管疾患の治療法開発において、市場の需要が高まっています。研究トレンドとし...
3,3-二甲基哌啶-4-酮はどのように保存すればよいですか?
3,3-二甲基哌啶-4-酮は避光、常温、乾燥した場所で保存してください。容器は密閉し、遠くから火源を離して保管することを確認してください。
掲載誌
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![4-[(2,4-Dihydroxyphenyl)diazenyl]-5-hydroxy-2,7-naphthalenedisulfonic acid structure 4-[(2,4-Dihydroxyphenyl)diazenyl]-5-hydroxy-2,7-naphthalenedisulfonic acid structure](https://static.chemtradehub.com/structs/362/3627-01-8-79ac.webp)


